Bulletin of the Lebedev Physics Institute

, Volume 45, Issue 10, pp 311–313 | Cite as

Ab Initio Simulation of Magnesium Surface Oxidation

  • V. A. SaleevEmail author
  • A. V. Shipilova


Clean surface properties and oxygen adsorption on the magnesium crystal surface are simulated within the density functional theory methods in the CRYSTAL14 package. Magnesium surface energies for various crystallographic planes are determined. Electron work functions, interplane distances near the (001) surface, and molecular oxygen adsorption energies are calculated for various planes.


magnesium surface oxidation ab initio calculations density functional theory supercell approach work function adsorption energy 


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  1. 1.
    P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).ADSCrossRefGoogle Scholar
  2. 2.
    R. Dovesi, R. Orlando, B. Civalleri, et al., Z. Kristallogr. 220, 571 (2005).Google Scholar
  3. 3.
    J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).ADSCrossRefGoogle Scholar
  4. 4.
    M. F. Peintinger, D. V. Oliveira and T. Bredow, J.Comp. Chem. 34, 451 (2013).CrossRefGoogle Scholar
  5. 5.
    D. Hardie and R. N. Parkins, Philos. Mag. 4, 815 (1959).ADSCrossRefGoogle Scholar
  6. 6.
    P. T. Sprunger, K. Pohl, H. L. Davis, and E. W. Plummer, Surf.Sci. 297, L48 (1993).ADSCrossRefGoogle Scholar
  7. 7.
    Jia-Jun Tang et al., J. Phys. D: Appl. Phys. 47, 115305 (2014).ADSCrossRefGoogle Scholar
  8. 8.
    G. Kresse and J. Furthmuller, Phys. Rev. B. 54, 11169 (1996).ADSCrossRefGoogle Scholar
  9. 9.
    B. E. Hayden, E. Schweizer, R. Kötz, and A. M. Bradshaw, Surf. Sci. 111, 26 (1981).ADSCrossRefGoogle Scholar
  10. 10.
    E. Schroder, R. Fasel, and A. Kiejna, Phys. Rev. B 69, 115431 (2004).ADSCrossRefGoogle Scholar
  11. 11.
    H. B. Michaelson, J. Appl. Phys. 48, 4729 (1977).ADSCrossRefGoogle Scholar
  12. 12.
    E. Schroder, R. Fasel, and A. Kiejna, Phys. Rev. B 69, 193405 (2004).ADSCrossRefGoogle Scholar

Copyright information

© Allerton Press, Inc. 2018

Authors and Affiliations

  1. 1.Samara National Research UniversitySamaraRussia

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